User`s guide

Table of Contents
D. System Manager........................................................................... 62
E. Version Manager........................................................................... 63
F. Fragment Manager ....................................................................... 64
G. Remote Server Manager (Pro)...................................................... 64
H. Interface Manager......................................................................... 66
I. Computational Engine Managers.................................................. 67
J. Customization ............................................................................... 68
Look and Feel
Calculation Templates
Basis Set Choices
7. Exercises........................................................................................... 70
A. WebMO Editor .............................................................................. 70
1. Creating Structures Using WebMO
B. Input and Output Files................................................................... 71
2. Previewing the Input File
3. Locating Results in the Output File
C. Molecular Properties ..................................................................... 71
4. Dipole Moment of Propene
5. Molecular Orbitals of Formaldehyde (Pro)
6.
13
C NMR shifts of butane, butene, and butyne
D. Geometry Optimizations ............................................................... 73
7. Conformers of n-Butane
8. Potential Energy Surface of Methyl Rotation in n-Butane (Pro)
9. VSEPR Theory
10. Conformers of Vinyl Alcohol
11. Transition State of Vinyl Alcohol
12. Geometry Optimization of Ammonia and Formamide
13. Transition State of Silane Elimination Reaction
E. Frequency Calculations ................................................................ 76
14. Normal Vibrational Modes of Formaldehyde
15. Stationary Points of Vinyl Amine
16. Stretching Frequencies of Carbonyl Groups
17. Transition State for 1,3 Hydrogen Shift of Fluoropropene
18. Thermochemistry of CH
3
CHO → CO + CH
4
in the gas phase
F. Model Chemistry........................................................................... 79
19. Basis Set Effects on Hydrogen Fluoride
20. Theoretical Method Effects on Hydrogen Fluoride
21. Compound Method Calculation of Ozone Destruction by Atomic Chlorine
22. CBS-4M Compound Method
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